Chemical Components in the PDB

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44G : Summary

Code

44G

One-letter code

X

Molecule name

(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexanoyloxy)propyl hexanoate
OpenEye OEToolkits 1.9.2 [(2S)-3-[[(2R)-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexanoyloxy-propyl] hexanoate

Formula

C18 H35 O10 P

Formal charge

0

Molecular weight

442.438 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(COP(=O)(OCC(O)CO)O)COC(=O)CCCCC)CCCCC
SMILES CACTVS 3.385 CCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCC
SMILES OpenEye OEToolkits 1.9.2 CCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCC
Canonical SMILES CACTVS 3.385 CCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC[C@H](O)CO)OC(=O)CCCCC
Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)CCCCC

IUPAC InChI

InChI=1S/C18H35O10P/c1-3-5-7-9-17(21)25-13-16(28-18(22)10-8-6-4-2)14-27-29(23,24)26-12-15(20)11-19/h15-16,19-20H,3-14H2,1-2H3,(H,23,24)/t15-,16+/m1/s1

IUPAC InChI key

CNAHGDCINXNHER-CVEARBPZSA-N
44G

wwPDB Information

Atom count

64 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-02-03

Last modified at

2016-01-29

Status

Released

Obsoleted

Not Assigned